Print Darwin and Mass-velocity corrections for single point run

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
Vsevolod
Posts: 6
Joined: 07 Oct 2019, 00:32
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

Print Darwin and Mass-velocity corrections for single point run

Post by Vsevolod » 18 May 2020, 18:34

Dear Dalton Community,

I am having trouble printing the Darwin and Mass-velocity relativistic energy corrections when running single point calculations in Dalton. I know these are printed in .OPTIMIZE runs but I would like to print these corrections at arbitrary geometry. I tried different .PRINT levels in * ONEINT in **INTEGRALS but it didn't help. Could you please advise me on this subject?

Thank you very much,
Seva

User avatar
magnus
Posts: 519
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Print Darwin and Mass-velocity corrections for single point run

Post by magnus » 18 May 2020, 18:45

Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.

Vsevolod
Posts: 6
Joined: 07 Oct 2019, 00:32
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

Re: Print Darwin and Mass-velocity corrections for single point run

Post by Vsevolod » 18 May 2020, 18:55

Magnus,

Thank you very much for your help!

Post Reply

Who is online

Users browsing this forum: Google [Bot] and 7 guests